1-tert-butyl-2-iodobenzene

C10H13I — CID 637957

IUPAC1-tert-butyl-2-iodobenzene
SMILESCC(C)(C)c1ccccc1I
InChIInChI=1S/C10H13I/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3
InChIKeyMMFGMLZMUNVLHD-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.59
Rot. Bonds

About 1-tert-butyl-2-iodobenzene

1-tert-butyl-2-iodobenzene (PubChem CID 637957) has the molecular formula C10H13I and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-tert-butyl-2-iodobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-iodobenzene
PubChem CID637957
Molecular FormulaC10H13I
Molecular Weight260.12 g/mol
Exact Mass260.01
IUPAC Name1-tert-butyl-2-iodobenzene
SMILESCC(C)(C)c1ccccc1I
InChIInChI=1S/C10H13I/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3
InChIKeyMMFGMLZMUNVLHD-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-iodobenzene?
The IUPAC name of 1-tert-butyl-2-iodobenzene (CID 637957) is 1-tert-butyl-2-iodobenzene.
What is the SMILES notation for 1-tert-butyl-2-iodobenzene?
The canonical SMILES for 1-tert-butyl-2-iodobenzene is CC(C)(C)c1ccccc1I.
What is the InChIKey of 1-tert-butyl-2-iodobenzene?
The InChIKey is MMFGMLZMUNVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-iodobenzene?
1-tert-butyl-2-iodobenzene has a molecular weight of 260.12 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-iodobenzene is sourced from PubChem (CID 637957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).